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Search term: MF = 'C_{16}H_{14}BrNO_{2}'
ChemSpider 2D Image | 4-(3-Bromophenyl)-4-azatricyclo[5.2.2.0~2,6~]undec-8-ene-3,5-dione | C16H14BrNO2

4-(3-Bromophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

  • Molecular FormulaC16H14BrNO2
  • Average mass332.192 Da
  • Monoisotopic mass331.020782 Da
  • ChemSpider ID2130934

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-(3-Bromophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione [ACD/IUPAC Name]
4-(3-Bromophényl)-4-azatricyclo[5.2.2.02,6]undéc-8-ène-3,5-dione [French] [ACD/IUPAC Name]
4-(3-Bromphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-en-3,5-dion [German] [ACD/IUPAC Name]
4,7-Ethano-1H-isoindole-1,3(2H)-dione, 2-(3-bromophenyl)-3a,4,7,7a-tetrahydro- [ACD/Index Name]
2-(3-bromophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
359851-46-0 [RN]
4-(3-BROMOPHENYL)-4-AZATRICYCLO[5.2.2.0(2,6)]UNDEC-8-ENE-3,5-DIONE
4-(3-Bromo-phenyl)-4-aza-tricyclo[5.2.2.0*2,6*]undec-8-ene-3,5-dione
4-(3-bromophenyl)-4-azatricyclo[5.2.2.0<2,6>]undec-8-ene-3,5-dione
AC1MEH57
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1474/0065039 [DBID]
AG-205/37007199 [DBID]
BAS 00851871 [DBID]
ChemDiv1_017874 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 533.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 276.7±30.1 °C
    Index of Refraction: 1.644
    Molar Refractivity: 77.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 158.03
    ACD/KOC (pH 5.5): 1304.54
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 158.03
    ACD/KOC (pH 7.4): 1304.54
    Polar Surface Area: 37 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 214.9±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.23E-010  (Modified Grain method)
    Subcooled liquid VP: 6.69E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  49.91
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1636 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.208E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -5.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4791
   Biowin2 (Non-Linear Model)     :   0.0327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3291  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2149  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0251
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2251
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.92E-006 Pa (6.69E-008 mm Hg)
  Log Koa (Koawin est  ): 8.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  4.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.00375 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.5887 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.357 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2306
      Log Koc:  3.363 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.284 (BCF = 19.24)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.196E+004  hours   (915 days)
    Half-Life from Model Lake : 2.397E+005  hours   (9988 days)

 Removal In Wastewater Treatment:
    Total removal:               3.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0431          0.913        1000       
   Water     22              900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  0.209           8.1e+003     0          
     Persistence Time: 980 hr

    Click to predict properties on the Chemicalize site


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